[(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate

C30H51NO5 — CID 144551271

IUPAC[(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate
SMILESC[C@@H]1C23CC[C@H](O)C(C)(C)C2CC[C@H]2C4C[C@@H](O)[C@H](CCC[C@H](OC(N)=O)C(C)(C)O)[C@@]4(C)CC[C@]123
InChIInChI=1S/C30H51NO5/c1-17-29-15-14-28(6)19(8-7-9-24(27(4,5)35)36-25(31)34)21(32)16-20(28)18(29)10-11-22-26(2,3)23(33)12-13-30(17,22)29/h17-24,32-33,35H,7-16H2,1-6H3,(H2,31,34)/t17-,18-,19-,20?,21+,22?,23-,24-,28+,29-,30?/m0/s1
InChIKeyZPQCFZBBDNKFCN-ODUDLEMGSA-N
MW505.74 g/mol
LogP5.02
Rot. Bonds6

About [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate

[(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate (PubChem CID 144551271) has the molecular formula C30H51NO5 and a molecular weight of 505.74 g/mol. Its IUPAC name is [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate
PubChem CID144551271
Molecular FormulaC30H51NO5
Molecular Weight505.74 g/mol
Exact Mass505.38
IUPAC Name[(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate
SMILESC[C@@H]1C23CC[C@H](O)C(C)(C)C2CC[C@H]2C4C[C@@H](O)[C@H](CCC[C@H](OC(N)=O)C(C)(C)O)[C@@]4(C)CC[C@]123
InChIInChI=1S/C30H51NO5/c1-17-29-15-14-28(6)19(8-7-9-24(27(4,5)35)36-25(31)34)21(32)16-20(28)18(29)10-11-22-26(2,3)23(33)12-13-30(17,22)29/h17-24,32-33,35H,7-16H2,1-6H3,(H2,31,34)/t17-,18-,19-,20?,21+,22?,23-,24-,28+,29-,30?/m0/s1
InChIKeyZPQCFZBBDNKFCN-ODUDLEMGSA-N
XLogP5.02
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate with MolForge

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Related Compounds

6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol
CID 144759751
(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane
CID 144551329
(1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 163836358
(3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol
CID 144551371
[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
CID 123296866
1-ethoxy-2-methyl-1-[(22S)-4,17,17,22-tetramethyl-18-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;methanol
CID 144550523
2,2-dimethylheptan-3-yl carbamate
CID 175434709
1-ethoxy-1-[18-[4-[(1-ethylazetidin-3-yl)methyl]morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 144550652
[2-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-yl] acetate
CID 162899131
methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone
CID 142335394
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101383983
[(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane
CID 144551713

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate?
The IUPAC name of [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate (CID 144551271) is [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate.
What is the SMILES notation for [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate?
The canonical SMILES for [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate is C[C@@H]1C23CC[C@H](O)C(C)(C)C2CC[C@H]2C4C[C@@H](O)[C@H](CCC[C@H](OC(N)=O)C(C)(C)O)[C@@]4(C)CC[C@]123.
What is the InChIKey of [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate?
The InChIKey is ZPQCFZBBDNKFCN-ODUDLEMGSA-N. The full InChI is InChI=1S/C30H51NO5/c1-17-29-15-14-28(6)19(8-7-9-24(27(4,5)35)36-25(31)34)21(32)16-20(28)18(29)10-11-22-26(2,3)23(33)12-13-30(17,22)29/h17-24,32-33,35H,7-16H2,1-6H3,(H2,31,34)/t17-,18-,19-,20?,21+,22?,23-,24-,28+,29-,30?/m0/s1.
What are the key properties of [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate?
[(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate has a molecular weight of 505.74 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate is sourced from PubChem (CID 144551271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).