(2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal

C30H48O2Si — CID 87972548

IUPAC(2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
SMILESCC(C)[Si](Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C30H48O2Si/c1-19(2)33(20(3)4,21(5)6)32-24-10-12-25-23(17-24)9-11-27-26(25)15-16-30(8)28(22(7)18-31)13-14-29(27)30/h10,12,17-22,26-29H,9,11,13-16H2,1-8H3/t22-,26-,27-,28-,29+,30-/m1/s1
InChIKeyBKOMWUGDEPBOFK-IETWDSIMSA-N
MW468.80 g/mol
LogP8.55
Rot. Bonds7

About (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal

(2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 87972548) has the molecular formula C30H48O2Si and a molecular weight of 468.80 g/mol. Its IUPAC name is (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
PubChem CID87972548
Molecular FormulaC30H48O2Si
Molecular Weight468.80 g/mol
Exact Mass468.34
IUPAC Name(2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
SMILESCC(C)[Si](Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C30H48O2Si/c1-19(2)33(20(3)4,21(5)6)32-24-10-12-25-23(17-24)9-11-27-26(25)15-16-30(8)28(22(7)18-31)13-14-29(27)30/h10,12,17-22,26-29H,9,11,13-16H2,1-8H3/t22-,26-,27-,28-,29+,30-/m1/s1
InChIKeyBKOMWUGDEPBOFK-IETWDSIMSA-N
XLogP8.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal?
The IUPAC name of (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal (CID 87972548) is (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal.
What is the SMILES notation for (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal?
The canonical SMILES for (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal is CC(C)[Si](Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal?
The InChIKey is BKOMWUGDEPBOFK-IETWDSIMSA-N. The full InChI is InChI=1S/C30H48O2Si/c1-19(2)33(20(3)4,21(5)6)32-24-10-12-25-23(17-24)9-11-27-26(25)15-16-30(8)28(22(7)18-31)13-14-29(27)30/h10,12,17-22,26-29H,9,11,13-16H2,1-8H3/t22-,26-,27-,28-,29+,30-/m1/s1.
What are the key properties of (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal?
(2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 468.80 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8S,9S,13S,14S,17R)-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 87972548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).