[(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid

C31H43N2O4P — CID 146506163

IUPAC[(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid
SMILESCC1(C)CC[C@]2(CP(=O)(O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC4=N[C@]43[C@@H]2C1
InChIInChI=1S/C31H43N2O4P/c1-25(2)10-12-30(18-38(35,36)37)13-11-29(7)28(6)9-8-20-26(3,4)24(34)19(17-32)15-27(20,5)21(28)14-23-31(29,33-23)22(30)16-25/h14-15,20,22H,8-13,16,18H2,1-7H3,(H2,35,36,37)/t20-,22+,27-,28+,29-,30+,31+/m0/s1
InChIKeyJLTYBCBADVQEPB-RKZMEYFHSA-N
MW538.67 g/mol
LogP6.39
Rot. Bonds2

About [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid

[(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid (PubChem CID 146506163) has the molecular formula C31H43N2O4P and a molecular weight of 538.67 g/mol. Its IUPAC name is [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid.

Molecular Properties

Compound Name[(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid
PubChem CID146506163
Molecular FormulaC31H43N2O4P
Molecular Weight538.67 g/mol
Exact Mass538.30
IUPAC Name[(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid
SMILESCC1(C)CC[C@]2(CP(=O)(O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC4=N[C@]43[C@@H]2C1
InChIInChI=1S/C31H43N2O4P/c1-25(2)10-12-30(18-38(35,36)37)13-11-29(7)28(6)9-8-20-26(3,4)24(34)19(17-32)15-27(20,5)21(28)14-23-31(29,33-23)22(30)16-25/h14-15,20,22H,8-13,16,18H2,1-7H3,(H2,35,36,37)/t20-,22+,27-,28+,29-,30+,31+/m0/s1
InChIKeyJLTYBCBADVQEPB-RKZMEYFHSA-N
XLogP6.39
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid with MolForge

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Related Compounds

(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile
CID 73335604
ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate
CID 163771670
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 67433918
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 166848862
(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 73335697
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272
methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate
CID 90088002
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-2-carbonitrile
CID 166950434
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 156875037
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid?
The IUPAC name of [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid (CID 146506163) is [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid.
What is the SMILES notation for [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid?
The canonical SMILES for [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid is CC1(C)CC[C@]2(CP(=O)(O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC4=N[C@]43[C@@H]2C1.
What is the InChIKey of [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid?
The InChIKey is JLTYBCBADVQEPB-RKZMEYFHSA-N. The full InChI is InChI=1S/C31H43N2O4P/c1-25(2)10-12-30(18-38(35,36)37)13-11-29(7)28(6)9-8-20-26(3,4)24(34)19(17-32)15-27(20,5)21(28)14-23-31(29,33-23)22(30)16-25/h14-15,20,22H,8-13,16,18H2,1-7H3,(H2,35,36,37)/t20-,22+,27-,28+,29-,30+,31+/m0/s1.
What are the key properties of [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid?
[(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid has a molecular weight of 538.67 g/mol, XLogP of 6.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid is sourced from PubChem (CID 146506163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).