16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone

C43H71NO6 — CID 22880042

IUPAC16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(NCCCC(=O)CCC(=O)CCC(=O)CCC(=O)CC(O)CO)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C43H71NO6/c1-29(2)8-6-9-30(3)39-19-20-40-38-18-11-31-26-32(21-23-42(31,4)41(38)22-24-43(39,40)5)44-25-7-10-33(46)12-13-34(47)14-15-35(48)16-17-36(49)27-37(50)28-45/h11,29-30,32,37-41,44-45,50H,6-10,12-28H2,1-5H3/t30-,32?,37?,38?,39-,40?,41?,42+,43-/m1/s1
InChIKeyZNMHCADFYIZFOO-HMDUAJCCSA-N
MW698.04 g/mol
LogP8.13
Rot. Bonds22

About 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone

16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone (PubChem CID 22880042) has the molecular formula C43H71NO6 and a molecular weight of 698.04 g/mol. Its IUPAC name is 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone.

Molecular Properties

Compound Name16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone
PubChem CID22880042
Molecular FormulaC43H71NO6
Molecular Weight698.04 g/mol
Exact Mass697.53
IUPAC Name16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(NCCCC(=O)CCC(=O)CCC(=O)CCC(=O)CC(O)CO)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C43H71NO6/c1-29(2)8-6-9-30(3)39-19-20-40-38-18-11-31-26-32(21-23-42(31,4)41(38)22-24-43(39,40)5)44-25-7-10-33(46)12-13-34(47)14-15-35(48)16-17-36(49)27-37(50)28-45/h11,29-30,32,37-41,44-45,50H,6-10,12-28H2,1-5H3/t30-,32?,37?,38?,39-,40?,41?,42+,43-/m1/s1
InChIKeyZNMHCADFYIZFOO-HMDUAJCCSA-N
XLogP8.13
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.04
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone with MolForge

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Related Compounds

N'-[(3R,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]butanediamide
CID 101103110
3-amino-N-[(3S,10R,13R,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]propanamide
CID 167103890
[[(10R,13R,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]amino]phosphonous acid
CID 68996341
1-[[(8S,9S,10R,13R,14S)-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]oxy]-14-methylpentadecan-6-one
CID 157171864
2-[3-[[(3S,10R,17R)-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]amino]propyl]isoindole-1,3-dione
CID 70882807
(3S,10R,13R)-N-cyclohexyl-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-amine
CID 25227590
(3S,8R,9R,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]phenanthrene-3-thiol
CID 124784593
N-[2-[2-[3-[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]propoxy]ethoxy]ethyl]-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-amine
CID 161013018
10-[[(10R,13R,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]oxy]-4,10-dioxodecanoic acid
CID 44556033
(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]phenanthrene-3-carboxylic acid
CID 99572962
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-methylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574669
(3S,8S,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-ol
CID 171817101

Frequently Asked Questions

What is the IUPAC name of 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone?
The IUPAC name of 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone (CID 22880042) is 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone.
What is the SMILES notation for 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone?
The canonical SMILES for 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(NCCCC(=O)CCC(=O)CCC(=O)CCC(=O)CC(O)CO)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone?
The InChIKey is ZNMHCADFYIZFOO-HMDUAJCCSA-N. The full InChI is InChI=1S/C43H71NO6/c1-29(2)8-6-9-30(3)39-19-20-40-38-18-11-31-26-32(21-23-42(31,4)41(38)22-24-43(39,40)5)44-25-7-10-33(46)12-13-34(47)14-15-35(48)16-17-36(49)27-37(50)28-45/h11,29-30,32,37-41,44-45,50H,6-10,12-28H2,1-5H3/t30-,32?,37?,38?,39-,40?,41?,42+,43-/m1/s1.
What are the key properties of 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone?
16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone has a molecular weight of 698.04 g/mol, XLogP of 8.13, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[(10R,13R,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]amino]-1,2-dihydroxyhexadecane-4,7,10,13-tetrone is sourced from PubChem (CID 22880042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).