ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate

C29H37NO4S — CID 100895108

IUPACethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C2
InChIInChI=1S/C29H37NO4S/c1-6-34-28(32)25-26-23(35-27(25)30-24(31)13-16(2)3)15-22-21-9-7-17-14-18(33-5)8-10-19(17)20(21)11-12-29(22,26)4/h8,10,14,16,20-22H,6-7,9,11-13,15H2,1-5H3,(H,30,31)/t20-,21-,22+,29-/m1/s1
InChIKeyJCFVUQKPWFHZHI-GWPKNNDRSA-N
MW495.69 g/mol
LogP6.49
Rot. Bonds6

About ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate

ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate (PubChem CID 100895108) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
PubChem CID100895108
Molecular FormulaC29H37NO4S
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Nameethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C2
InChIInChI=1S/C29H37NO4S/c1-6-34-28(32)25-26-23(35-27(25)30-24(31)13-16(2)3)15-22-21-9-7-17-14-18(33-5)8-10-19(17)20(21)11-12-29(22,26)4/h8,10,14,16,20-22H,6-7,9,11-13,15H2,1-5H3,(H,30,31)/t20-,21-,22+,29-/m1/s1
InChIKeyJCFVUQKPWFHZHI-GWPKNNDRSA-N
XLogP6.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
CID 124826861
ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
CID 98861760
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675
ethyl 3-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 134918867
diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate
CID 101198712
(1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one
CID 124796450
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
The IUPAC name of ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate (CID 100895108) is ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate.
What is the SMILES notation for ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
The canonical SMILES for ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate is CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C2.
What is the InChIKey of ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
The InChIKey is JCFVUQKPWFHZHI-GWPKNNDRSA-N. The full InChI is InChI=1S/C29H37NO4S/c1-6-34-28(32)25-26-23(35-27(25)30-24(31)13-16(2)3)15-22-21-9-7-17-14-18(33-5)8-10-19(17)20(21)11-12-29(22,26)4/h8,10,14,16,20-22H,6-7,9,11-13,15H2,1-5H3,(H,30,31)/t20-,21-,22+,29-/m1/s1.
What are the key properties of ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate has a molecular weight of 495.69 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate is sourced from PubChem (CID 100895108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).