(1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

C37H64O2Si — CID 89369580

IUPAC(1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
SMILESC=C(C)C1CC[C@]2(C=O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5CC[C@]43C)C12
InChIInChI=1S/C37H64O2Si/c1-25(2)27-16-20-37(23-38)22-21-35(9)28(31(27)37)13-14-30-33(7)18-15-26(3)34(8,29(33)17-19-36(30,35)10)24-39-40(11,12)32(4,5)6/h23,26-31H,1,13-22,24H2,2-12H3/t26-,27?,28?,29?,30?,31?,33-,34+,35+,36+,37+/m0/s1
InChIKeyGZUSWZAYGDPYJK-RUZBNZKYSA-N
MW569.00 g/mol
LogP10.48
Rot. Bonds5

About (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

(1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde (PubChem CID 89369580) has the molecular formula C37H64O2Si and a molecular weight of 569.00 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
PubChem CID89369580
Molecular FormulaC37H64O2Si
Molecular Weight569.00 g/mol
Exact Mass568.47
IUPAC Name(1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
SMILESC=C(C)C1CC[C@]2(C=O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5CC[C@]43C)C12
InChIInChI=1S/C37H64O2Si/c1-25(2)27-16-20-37(23-38)22-21-35(9)28(31(27)37)13-14-30-33(7)18-15-26(3)34(8,29(33)17-19-36(30,35)10)24-39-40(11,12)32(4,5)6/h23,26-31H,1,13-22,24H2,2-12H3/t26-,27?,28?,29?,30?,31?,33-,34+,35+,36+,37+/m0/s1
InChIKeyGZUSWZAYGDPYJK-RUZBNZKYSA-N
XLogP10.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.00
LogP ≤ 510.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde?
The IUPAC name of (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde (CID 89369580) is (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde.
What is the SMILES notation for (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde?
The canonical SMILES for (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde is C=C(C)C1CC[C@]2(C=O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5CC[C@]43C)C12.
What is the InChIKey of (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde?
The InChIKey is GZUSWZAYGDPYJK-RUZBNZKYSA-N. The full InChI is InChI=1S/C37H64O2Si/c1-25(2)27-16-20-37(23-38)22-21-35(9)28(31(27)37)13-14-30-33(7)18-15-26(3)34(8,29(33)17-19-36(30,35)10)24-39-40(11,12)32(4,5)6/h23,26-31H,1,13-22,24H2,2-12H3/t26-,27?,28?,29?,30?,31?,33-,34+,35+,36+,37+/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde?
(1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde has a molecular weight of 569.00 g/mol, XLogP of 10.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,8R,9S,11aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde is sourced from PubChem (CID 89369580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).