[(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine)

C97H209N7O26P6 — CID 11819027

IUPAC[(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine)
SMILESCC(C)CCC[C@H](C)C1CCC2C3CC=C4C[C@@H](OC(=O)OP(=O)(O)OC5C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C5OP(=O)(O)O)CCC4(C)C3CCC21C.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC
InChIInChI=1S/C34H62O26P6.7C9H21N/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-33(20,4)25(22)14-16-34(23,24)5)53-32(35)60-66(51,52)59-31-29(57-64(45,46)47)27(55-62(39,40)41)26(54-61(36,37)38)28(56-63(42,43)44)30(31)58-65(48,49)50;7*1-4-7-10(8-5-2)9-6-3/h9,18-19,21-31H,6-8,10-17H2,1-5H3,(H,51,52)(H2,36,37,38)(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50);7*4-9H2,1-3H3/t19-,21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,33?,34?;;;;;;;/m0......./s1
InChIKeyVPXPQCCREUELKJ-XQRPEGGBSA-N
MW2075.61 g/mol
LogP23.07
Rot. Bonds61

About [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine)

[(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine) (PubChem CID 11819027) has the molecular formula C97H209N7O26P6 and a molecular weight of 2075.61 g/mol. Its IUPAC name is [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine).

Molecular Properties

Compound Name[(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine)
PubChem CID11819027
Molecular FormulaC97H209N7O26P6
Molecular Weight2075.61 g/mol
Exact Mass2074.37
IUPAC Name[(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine)
SMILESCC(C)CCC[C@H](C)C1CCC2C3CC=C4C[C@@H](OC(=O)OP(=O)(O)OC5C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C5OP(=O)(O)O)CCC4(C)C3CCC21C.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC
InChIInChI=1S/C34H62O26P6.7C9H21N/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-33(20,4)25(22)14-16-34(23,24)5)53-32(35)60-66(51,52)59-31-29(57-64(45,46)47)27(55-62(39,40)41)26(54-61(36,37)38)28(56-63(42,43)44)30(31)58-65(48,49)50;7*1-4-7-10(8-5-2)9-6-3/h9,18-19,21-31H,6-8,10-17H2,1-5H3,(H,51,52)(H2,36,37,38)(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50);7*4-9H2,1-3H3/t19-,21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,33?,34?;;;;;;;/m0......./s1
InChIKeyVPXPQCCREUELKJ-XQRPEGGBSA-N
XLogP23.07
TPSA438.54 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds61
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002075.61
LogP ≤ 523.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine) with MolForge

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Related Compounds

dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate
CID 161421523
[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 59964186
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 57376098
[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphono hydrogen phosphate
CID 11969878
[(3S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 124917309
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 99573263
1-(dimethylamino)ethyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 68817330
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 124900192
[(3R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 11885796
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 7568387
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 147841236
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534

Frequently Asked Questions

What is the IUPAC name of [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine)?
The IUPAC name of [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine) (CID 11819027) is [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine).
What is the SMILES notation for [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine)?
The canonical SMILES for [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine) is CC(C)CCC[C@H](C)C1CCC2C3CC=C4C[C@@H](OC(=O)OP(=O)(O)OC5C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C5OP(=O)(O)O)CCC4(C)C3CCC21C.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.CCCN(CCC)CCC.
What is the InChIKey of [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine)?
The InChIKey is VPXPQCCREUELKJ-XQRPEGGBSA-N. The full InChI is InChI=1S/C34H62O26P6.7C9H21N/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-33(20,4)25(22)14-16-34(23,24)5)53-32(35)60-66(51,52)59-31-29(57-64(45,46)47)27(55-62(39,40)41)26(54-61(36,37)38)28(56-63(42,43)44)30(31)58-65(48,49)50;7*1-4-7-10(8-5-2)9-6-3/h9,18-19,21-31H,6-8,10-17H2,1-5H3,(H,51,52)(H2,36,37,38)(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50);7*4-9H2,1-3H3/t19-,21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,33?,34?;;;;;;;/m0......./s1.
What are the key properties of [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine)?
[(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine) has a molecular weight of 2075.61 g/mol, XLogP of 23.07, 61 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [hydroxy-(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphoryl] carbonate;heptakis(N,N-dipropylpropan-1-amine) is sourced from PubChem (CID 11819027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).