(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C31H39NO3 — CID 57406861

IUPAC(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OC4CN(CC5CC5)C4)cc3)C3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C31H39NO3/c1-31-15-27(20-4-8-23(9-5-20)35-24-17-32(18-24)16-19-2-3-19)30-25-11-7-22(33)14-21(25)6-10-26(30)28(31)12-13-29(31)34/h4-5,7-9,11,14,19,24,26-30,33-34H,2-3,6,10,12-13,15-18H2,1H3/t26-,27+,28-,29-,30?,31-/m0/s1
InChIKeyCZPGVMZMZCIESX-AFLKMLSSSA-N
MW473.66 g/mol
LogP5.48
Rot. Bonds5

About (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57406861) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID57406861
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OC4CN(CC5CC5)C4)cc3)C3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C31H39NO3/c1-31-15-27(20-4-8-23(9-5-20)35-24-17-32(18-24)16-19-2-3-19)30-25-11-7-22(33)14-21(25)6-10-26(30)28(31)12-13-29(31)34/h4-5,7-9,11,14,19,24,26-30,33-34H,2-3,6,10,12-13,15-18H2,1H3/t26-,27+,28-,29-,30?,31-/m0/s1
InChIKeyCZPGVMZMZCIESX-AFLKMLSSSA-N
XLogP5.48
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 57406861) is (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](c3ccc(OC4CN(CC5CC5)C4)cc3)C3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is CZPGVMZMZCIESX-AFLKMLSSSA-N. The full InChI is InChI=1S/C31H39NO3/c1-31-15-27(20-4-8-23(9-5-20)35-24-17-32(18-24)16-19-2-3-19)30-25-11-7-22(33)14-21(25)6-10-26(30)28(31)12-13-29(31)34/h4-5,7-9,11,14,19,24,26-30,33-34H,2-3,6,10,12-13,15-18H2,1H3/t26-,27+,28-,29-,30?,31-/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 473.66 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57406861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).