[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid

C23H34NO4P — CID 66818716

IUPAC[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid
SMILESCC(C)(C)C(=O)Nc1cc2c(cc1P(=O)(O)O)CCC1C2CC[C@]2(C)CCCC12
InChIInChI=1S/C23H34NO4P/c1-22(2,3)21(25)24-19-13-17-14(12-20(19)29(26,27)28)7-8-16-15(17)9-11-23(4)10-5-6-18(16)23/h12-13,15-16,18H,5-11H2,1-4H3,(H,24,25)(H2,26,27,28)/t15?,16?,18?,23-/m0/s1
InChIKeyWPJOECFICKQHRF-ZSGVZDPESA-N
MW419.50 g/mol
LogP4.72
Rot. Bonds2

About [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid

[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid (PubChem CID 66818716) has the molecular formula C23H34NO4P and a molecular weight of 419.50 g/mol. Its IUPAC name is [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid
PubChem CID66818716
Molecular FormulaC23H34NO4P
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid
SMILESCC(C)(C)C(=O)Nc1cc2c(cc1P(=O)(O)O)CCC1C2CC[C@]2(C)CCCC12
InChIInChI=1S/C23H34NO4P/c1-22(2,3)21(25)24-19-13-17-14(12-20(19)29(26,27)28)7-8-16-15(17)9-11-23(4)10-5-6-18(16)23/h12-13,15-16,18H,5-11H2,1-4H3,(H,24,25)(H2,26,27,28)/t15?,16?,18?,23-/m0/s1
InChIKeyWPJOECFICKQHRF-ZSGVZDPESA-N
XLogP4.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid?
The IUPAC name of [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid (CID 66818716) is [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid.
What is the SMILES notation for [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid?
The canonical SMILES for [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid is CC(C)(C)C(=O)Nc1cc2c(cc1P(=O)(O)O)CCC1C2CC[C@]2(C)CCCC12.
What is the InChIKey of [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid?
The InChIKey is WPJOECFICKQHRF-ZSGVZDPESA-N. The full InChI is InChI=1S/C23H34NO4P/c1-22(2,3)21(25)24-19-13-17-14(12-20(19)29(26,27)28)7-8-16-15(17)9-11-23(4)10-5-6-18(16)23/h12-13,15-16,18H,5-11H2,1-4H3,(H,24,25)(H2,26,27,28)/t15?,16?,18?,23-/m0/s1.
What are the key properties of [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid?
[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid has a molecular weight of 419.50 g/mol, XLogP of 4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid is sourced from PubChem (CID 66818716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).